Title

Interaction of NO with RuO2(110) surface: A first principles study

Authors

Authors

S. Hong; T. S. Rahman; K. Jacobi;G. Ertl

Comments

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Abbreviated Journal Title

J. Phys. Chem. C

Keywords

CLOSE-PACKED TRANSITION; NOBLE-METAL SURFACES; CO OXIDATION; ADSORPTION; RU(0001); OXIDE; CHEMISORPTION; TEMPERATURE; MULTIMETHOD; REACTIVITY; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary

Abstract

We report results of density functional theory calculations of the interaction of NO with the stoichiometric RuO2(110) surface that provide insights into the experimentally observed lack of reactivity for the system. We find that NO adsorbs on top of the undercoordinated Ru (Ru-cus) with an upright axis, and the adsorption energy (with zero-point contribution) changes from 1.61 eV for 0.5 ML to 1.49 eV for 1 ML coverage. Once all Ru-cus sites are occupied, NO adsorbs on O-bridge sites with adsorption energy of 0.66 eV, forming an asymmetric O center dot center dot center dot N-O surface complex. We also find a high dissociation barrier of 3.22 eV for NO on Ru-cus. Although the activation energy for oxidation of NO is calculated to be about 1.2 eV, the location of the final state makes the formation of NO2 only transient with a large probability of reverting back to NO. Additionally, the total energy difference for the reaction NO + NO -> N2O + O on RuO2(110) is found to be about 1.35 eV. Comparison of results with those for a similar overlayer of CO on the surface show the NO-Ru-cus bond to be stronger than CO-Ru-cus, the difference arising from the contribution of the unpaired 2 pi* electrons for the former.

Journal Title

Journal of Physical Chemistry C

Volume

111

Issue/Number

33

Publication Date

1-1-2007

Document Type

Article

Language

English

First Page

12361

Last Page

12368

WOS Identifier

WOS:000248759600034

ISSN

1932-7447

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